Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------- N,N-Dimethylhydroxylamine ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.14946 0.19376 -0.33674 C 1.30984 0.19692 -0.35506 H 1.66327 1.23107 -0.37681 O -0.52691 0.84348 0.9069 H -1.05452 1.59424 0.5908 H 1.64606 -0.30865 -1.26691 H 1.74724 -0.31055 0.52086 C -0.68505 -1.16112 -0.25104 H -1.77564 -1.11002 -0.19755 H -0.31079 -1.71152 0.62821 H -0.40279 -1.70349 -1.16004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.149461 0.193756 -0.336740 2 6 0 1.309836 0.196919 -0.355060 3 1 0 1.663266 1.231074 -0.376810 4 8 0 -0.526915 0.843478 0.906900 5 1 0 -1.054525 1.594243 0.590800 6 1 0 1.646060 -0.308648 -1.266914 7 1 0 1.747242 -0.310545 0.520862 8 6 0 -0.685048 -1.161121 -0.251036 9 1 0 -1.775642 -1.110022 -0.197551 10 1 0 -0.310795 -1.711518 0.628213 11 1 0 -0.402786 -1.703490 -1.160040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459416 0.000000 3 H 2.088927 1.093098 0.000000 4 O 1.453014 2.320395 2.568080 0.000000 5 H 1.908096 2.904714 2.907670 0.970536 0.000000 6 H 2.083635 1.095501 1.778575 3.282481 3.790152 7 H 2.141795 1.102762 1.785905 2.579260 3.388658 8 C 1.459415 2.415503 3.354549 2.320397 2.904691 9 H 2.088941 3.354561 4.164007 2.568131 2.907672 10 H 2.141782 2.689870 3.683183 2.579220 3.388596 11 H 2.083636 2.681906 3.673375 3.282483 3.790151 6 7 8 9 10 6 H 0.000000 7 H 1.790638 0.000000 8 C 2.681937 2.689859 0.000000 9 H 3.673389 3.683204 1.093100 0.000000 10 H 3.064120 2.491940 1.102760 1.785906 0.000000 11 H 2.480882 3.064041 1.095502 1.778574 1.790635 11 11 H 0.000000 Stoichiometry C2H7NO Framework group C1[X(C2H7NO)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.014779 -0.416000 2 6 0 1.207758 -0.645864 0.068526 3 1 0 2.081997 -0.092494 -0.284109 4 8 0 -0.000010 1.331116 0.199231 5 1 0 -0.000044 1.916231 -0.575094 6 1 0 1.240473 -1.658035 -0.349281 7 1 0 1.245971 -0.708483 1.168845 8 6 0 -1.207746 -0.645885 0.068527 9 1 0 -2.082010 -0.092580 -0.284152 10 1 0 -1.245969 -0.708444 1.168848 11 1 0 -1.240409 -1.658083 -0.349221 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1646221 8.9320308 5.1299264 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.027928841217 -0.786125492232 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.027928841217 -0.786125492232 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.027928841217 -0.786125492232 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.027928841217 -0.786125492232 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.282331657498 -1.220505357778 0.129494810197 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.282331657498 -1.220505357778 0.129494810197 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.282331657498 -1.220505357778 0.129494810197 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.282331657498 -1.220505357778 0.129494810197 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.934404205528 -0.174788557057 -0.536888440816 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.934404205528 -0.174788557057 -0.536888440816 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 11 S 6 bf 33 - 33 -0.000018823911 2.515444006343 0.376491447343 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 12 SP 3 bf 34 - 37 -0.000018823911 2.515444006343 0.376491447343 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 13 SP 1 bf 38 - 41 -0.000018823911 2.515444006343 0.376491447343 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 14 D 1 bf 42 - 47 -0.000018823911 2.515444006343 0.376491447343 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.000083867350 3.621152182346 -1.086770831636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.000083867350 3.621152182346 -1.086770831636 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.344154250474 -3.133232086713 -0.660044990066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 2.344154250474 -3.133232086713 -0.660044990066 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.354543550746 -1.338838975310 2.208796391301 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.354543550746 -1.338838975310 2.208796391301 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.282308420832 -1.220545835261 0.129497324255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -2.282308420832 -1.220545835261 0.129497324255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -2.282308420832 -1.220545835261 0.129497324255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.282308420832 -1.220545835261 0.129497324255 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.934429405137 -0.174951462102 -0.536968668998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.934429405137 -0.174951462102 -0.536968668998 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.354539735724 -1.338765998967 2.208802107360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.354539735724 -1.338765998967 2.208802107360 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -2.344032846810 -3.133321883232 -0.659931506978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -2.344032846810 -3.133321883232 -0.659931506978 0.1612777588D+00 0.1000000000D+01 There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0359089933 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4614639. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -210.332558900 A.U. after 13 cycles Convg = 0.4330D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4283539. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 180 with in-core refinement. Isotropic polarizability for W= 0.000000 34.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16104 -14.37081 -10.19973 -10.19972 -1.04577 Alpha occ. eigenvalues -- -0.84809 -0.70519 -0.61014 -0.50574 -0.45869 Alpha occ. eigenvalues -- -0.45466 -0.40090 -0.39339 -0.37899 -0.36670 Alpha occ. eigenvalues -- -0.27825 -0.22556 Alpha virt. eigenvalues -- 0.07771 0.10114 0.13273 0.15669 0.15778 Alpha virt. eigenvalues -- 0.17145 0.18990 0.19727 0.19955 0.25244 Alpha virt. eigenvalues -- 0.51809 0.54452 0.56413 0.58917 0.60306 Alpha virt. eigenvalues -- 0.74344 0.75651 0.78066 0.80876 0.82525 Alpha virt. eigenvalues -- 0.83742 0.89889 0.91114 0.91504 0.94245 Alpha virt. eigenvalues -- 0.95108 0.97483 1.03990 1.04394 1.14729 Alpha virt. eigenvalues -- 1.32360 1.35969 1.38539 1.41604 1.55378 Alpha virt. eigenvalues -- 1.77365 1.85246 1.85965 1.92307 1.97235 Alpha virt. eigenvalues -- 2.00774 2.02410 2.12975 2.20766 2.20780 Alpha virt. eigenvalues -- 2.23807 2.29278 2.47244 2.52567 2.57448 Alpha virt. eigenvalues -- 2.61074 2.75013 2.90389 3.68121 4.00889 Alpha virt. eigenvalues -- 4.26211 4.30441 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16104 -14.37081 -10.19973 -10.19972 -1.04577 1 1 N 1S -0.00003 0.99284 0.00000 -0.00010 -0.10734 2 2S -0.00005 0.03450 0.00000 0.00020 0.22058 3 2PX 0.00000 0.00000 0.00016 0.00000 0.00000 4 2PY 0.00022 0.00019 0.00000 0.00003 0.06979 5 2PZ 0.00014 0.00146 0.00000 0.00000 0.06760 6 3S 0.00010 0.00267 0.00001 0.00151 0.18788 7 3PX 0.00000 0.00000 -0.00138 0.00001 0.00000 8 3PY -0.00015 -0.00032 -0.00001 -0.00075 0.00985 9 3PZ 0.00002 -0.00100 -0.00001 -0.00067 0.02498 10 4XX -0.00001 -0.00802 0.00000 -0.00043 -0.00592 11 4YY 0.00021 -0.00803 0.00000 -0.00027 0.01154 12 4ZZ 0.00002 -0.00799 0.00000 -0.00005 -0.00550 13 4XY 0.00000 0.00000 -0.00019 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00023 0.00000 0.00000 15 4YZ 0.00016 -0.00002 0.00000 0.00005 0.01065 16 2 C 1S 0.00003 0.00000 -0.69597 0.70817 -0.03020 17 2S 0.00021 0.00014 -0.03519 0.03523 0.05861 18 2PX 0.00001 -0.00025 0.00033 -0.00026 -0.03413 19 2PY 0.00006 0.00015 -0.00003 0.00017 0.02535 20 2PZ 0.00003 -0.00012 0.00003 -0.00012 -0.00863 21 3S -0.00044 0.00007 0.01208 -0.00972 0.01127 22 3PX 0.00012 0.00006 -0.00121 -0.00042 0.00258 23 3PY -0.00062 0.00002 -0.00025 -0.00025 -0.00463 24 3PZ -0.00015 0.00039 0.00029 0.00030 0.00002 25 4XX 0.00000 0.00006 0.00641 -0.00643 0.00520 26 4YY -0.00007 0.00000 0.00628 -0.00656 0.00112 27 4ZZ 0.00002 0.00001 0.00633 -0.00658 -0.00153 28 4XY 0.00008 -0.00006 -0.00002 -0.00003 -0.00524 29 4XZ 0.00001 0.00001 0.00001 -0.00003 0.00241 30 4YZ 0.00000 -0.00002 0.00000 0.00000 -0.00168 31 3 H 1S 0.00008 -0.00001 0.00008 -0.00007 0.01174 32 2S 0.00012 -0.00005 -0.00144 0.00214 0.00377 33 4 O 1S 0.99284 -0.00004 0.00000 -0.00010 -0.17927 34 2S 0.02612 0.00003 0.00000 -0.00052 0.40097 35 2PX 0.00000 0.00000 0.00009 0.00000 0.00000 36 2PY -0.00012 -0.00020 0.00000 0.00011 -0.04568 37 2PZ -0.00104 -0.00008 0.00000 -0.00001 -0.10206 38 3S 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23 3PY 0.29785 24 3PZ 0.33287 25 4XX 0.00492 26 4YY 0.00438 27 4ZZ 0.00773 28 4XY 0.00960 29 4XZ 0.00812 30 4YZ 0.00601 31 3 H 1S 0.52991 32 2S 0.31549 33 4 O 1S 1.99266 34 2S 0.91730 35 2PX 1.18076 36 2PY 0.74855 37 2PZ 0.94097 38 3S 0.98082 39 3PX 0.77326 40 3PY 0.39448 41 3PZ 0.56260 42 4XX -0.01421 43 4YY 0.02005 44 4ZZ 0.00692 45 4XY 0.00314 46 4XZ 0.00222 47 4YZ 0.01781 48 5 H 1S 0.47813 49 2S 0.11596 50 6 H 1S 0.52919 51 2S 0.32434 52 7 H 1S 0.52749 53 2S 0.33749 54 8 C 1S 1.99187 55 2S 0.68905 56 2PX 0.66921 57 2PY 0.71488 58 2PZ 0.72156 59 3S 0.57711 60 3PX 0.23498 61 3PY 0.29784 62 3PZ 0.33287 63 4XX 0.00493 64 4YY 0.00438 65 4ZZ 0.00773 66 4XY 0.00960 67 4XZ 0.00812 68 4YZ 0.00601 69 9 H 1S 0.52991 70 2S 0.31549 71 10 H 1S 0.52749 72 2S 0.33749 73 11 H 1S 0.52919 74 2S 0.32434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.734768 0.303239 -0.034567 0.119613 -0.028925 -0.033888 2 C 0.303239 5.003031 0.376256 -0.056885 0.003804 0.361569 3 H -0.034567 0.376256 0.557440 0.002503 0.000990 -0.024360 4 O 0.119613 -0.056885 0.002503 8.276824 0.226120 0.004704 5 H -0.028925 0.003804 0.000990 0.226120 0.388974 -0.000417 6 H -0.033888 0.361569 -0.024360 0.004704 -0.000417 0.579653 7 H -0.042281 0.352573 -0.038554 0.002062 -0.000418 -0.035114 8 C 0.303237 -0.072821 0.006382 -0.056884 0.003804 0.001927 9 H -0.034567 0.006382 -0.000250 0.002503 0.000990 -0.000093 10 H -0.042281 -0.008922 -0.000345 0.002062 -0.000418 -0.000359 11 H -0.033887 0.001927 -0.000093 0.004704 -0.000417 -0.000095 7 8 9 10 11 1 N -0.042281 0.303237 -0.034567 -0.042281 -0.033887 2 C 0.352573 -0.072821 0.006382 -0.008922 0.001927 3 H -0.038554 0.006382 -0.000250 -0.000345 -0.000093 4 O 0.002062 -0.056884 0.002503 0.002062 0.004704 5 H -0.000418 0.003804 0.000990 -0.000418 -0.000417 6 H -0.035114 0.001927 -0.000093 -0.000359 -0.000095 7 H 0.621985 -0.008923 -0.000345 0.014350 -0.000359 8 C -0.008923 5.003032 0.376257 0.352574 0.361567 9 H -0.000345 0.376257 0.557444 -0.038554 -0.024362 10 H 0.014350 0.352574 -0.038554 0.621981 -0.035112 11 H -0.000359 0.361567 -0.024362 -0.035112 0.579654 Mulliken atomic charges: 1 1 N -0.210460 2 C -0.270154 3 H 0.154597 4 O -0.527326 5 H 0.405910 6 H 0.146473 7 H 0.135022 8 C -0.270154 9 H 0.154595 10 H 0.135024 11 H 0.146472 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.210460 2 C 0.165938 3 H 0.000000 4 O -0.121415 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.165937 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.164999 2 C 0.297975 3 H -0.021357 4 O -0.452830 5 H 0.233789 6 H -0.019635 7 H -0.064962 8 C 0.297975 9 H -0.021361 10 H -0.064959 11 H -0.019635 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.164999 2 C 0.192021 3 H 0.000000 4 O -0.219041 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.192019 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4577 Z= -0.6242 Tot= 0.7740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2403 YY= -22.8687 ZZ= -26.9035 XY= -0.0001 XZ= 0.0001 YZ= -2.6154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4305 YY= 1.8022 ZZ= -2.2327 XY= -0.0001 XZ= 0.0001 YZ= -2.6154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 11.7092 ZZZ= 1.4879 XYY= -0.0003 XXY= 1.6617 XXZ= -1.2440 XZZ= -0.0001 YZZ= 2.8582 YYZ= -6.4796 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.7652 YYYY= -125.2915 ZZZZ= -48.5455 XXXY= 0.0001 XXXZ= 0.0002 YYYX= -0.0008 YYYZ= -7.1918 ZZZX= 0.0000 ZZZY= -1.5877 XXYY= -55.0167 XXZZ= -38.1560 YYZZ= -30.4126 XXYZ= -0.4901 YYXZ= 0.0001 ZZXY= -0.0002 N-N= 1.370359089933D+02 E-N=-7.651378401846D+02 KE= 2.084284722450D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16104 29.03115 2 (A)--O -14.37081 21.96500 3 (A)--O -10.19973 15.88337 4 (A)--O -10.19972 15.88177 5 (A)--O -1.04577 2.36767 6 (A)--O -0.84809 2.05208 7 (A)--O -0.70519 1.43070 8 (A)--O -0.61014 1.62747 9 (A)--O -0.50574 1.54775 10 (A)--O -0.45869 1.27019 11 (A)--O -0.45466 1.38590 12 (A)--O -0.40090 1.60234 13 (A)--O -0.39339 1.06071 14 (A)--O -0.37899 1.62022 15 (A)--O -0.36670 1.21151 16 (A)--O -0.27825 2.37077 17 (A)--O -0.22556 1.90564 18 (A)--V 0.07771 1.39557 19 (A)--V 0.10114 1.64501 20 (A)--V 0.13273 1.35580 21 (A)--V 0.15669 1.13060 22 (A)--V 0.15778 1.32795 23 (A)--V 0.17145 1.37816 24 (A)--V 0.18990 1.08663 25 (A)--V 0.19727 1.01442 26 (A)--V 0.19955 1.81873 27 (A)--V 0.25244 1.59467 28 (A)--V 0.51809 1.74716 29 (A)--V 0.54452 2.11355 30 (A)--V 0.56413 2.53113 31 (A)--V 0.58917 1.80534 32 (A)--V 0.60306 1.95074 33 (A)--V 0.74344 2.10693 34 (A)--V 0.75651 2.59279 35 (A)--V 0.78066 2.68716 36 (A)--V 0.80876 2.55441 37 (A)--V 0.82525 2.84250 38 (A)--V 0.83742 2.69971 39 (A)--V 0.89889 2.50328 40 (A)--V 0.91114 2.59525 41 (A)--V 0.91504 2.65679 42 (A)--V 0.94245 2.51268 43 (A)--V 0.95108 2.63960 44 (A)--V 0.97483 2.58310 45 (A)--V 1.03990 3.19991 46 (A)--V 1.04394 2.79004 47 (A)--V 1.14729 2.89147 48 (A)--V 1.32360 2.50022 49 (A)--V 1.35969 2.36313 50 (A)--V 1.38539 2.60783 51 (A)--V 1.41604 2.56389 52 (A)--V 1.55378 2.63001 53 (A)--V 1.77365 2.92700 54 (A)--V 1.85246 3.37870 55 (A)--V 1.85965 3.07550 56 (A)--V 1.92307 3.10558 57 (A)--V 1.97235 3.31202 58 (A)--V 2.00774 3.55688 59 (A)--V 2.02410 3.52999 60 (A)--V 2.12975 3.53153 61 (A)--V 2.20766 3.60815 62 (A)--V 2.20780 3.51592 63 (A)--V 2.23807 3.61430 64 (A)--V 2.29278 3.77050 65 (A)--V 2.47244 3.80737 66 (A)--V 2.52567 3.98142 67 (A)--V 2.57448 4.02104 68 (A)--V 2.61074 3.95260 69 (A)--V 2.75013 4.44529 70 (A)--V 2.90389 4.41777 71 (A)--V 3.68121 10.11295 72 (A)--V 4.00889 10.36660 73 (A)--V 4.26211 10.26492 74 (A)--V 4.30441 10.13143 Total kinetic energy from orbitals= 2.084284722450D+02 Exact polarizability: 35.200 0.000 37.908 0.000 -1.026 29.542 Approx polarizability: 41.718 0.000 51.272 0.000 -0.124 41.739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006844 -0.000009593 0.000017145 2 6 0.000149037 0.000002464 -0.000048021 3 1 0.000011387 -0.000006049 -0.000000147 4 8 -0.000094644 0.000140895 0.000034374 5 1 0.000019661 -0.000024144 0.000058581 6 1 0.000003531 0.000008170 -0.000001835 7 1 -0.000029530 0.000010821 -0.000010699 8 6 -0.000059308 -0.000140833 -0.000036622 9 1 0.000002527 -0.000011471 0.000000682 10 1 -0.000000389 0.000029701 -0.000012020 11 1 -0.000009117 0.000000038 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149037 RMS 0.000051240 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000007( 1) -0.000010( 12) 0.000017( 23) 2 C 0.000149( 2) 0.000002( 13) -0.000048( 24) 3 H 0.000011( 3) -0.000006( 14) 0.000000( 25) 4 O -0.000095( 4) 0.000141( 15) 0.000034( 26) 5 H 0.000020( 5) -0.000024( 16) 0.000059( 27) 6 H 0.000004( 6) 0.000008( 17) -0.000002( 28) 7 H -0.000030( 7) 0.000011( 18) -0.000011( 29) 8 C -0.000059( 8) -0.000141( 19) -0.000037( 30) 9 H 0.000003( 9) -0.000011( 20) 0.000001( 31) 10 H 0.000000( 10) 0.000030( 21) -0.000012( 32) 11 H -0.000009( 11) 0.000000( 22) -0.000001( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000149037 RMS 0.000051240 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0359089933 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 137.0359090027 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4614587. SCF Done: E(RB+HF-LYP) = -210.332621777 A.U. after 8 cycles Convg = 0.8842D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16105 -14.37082 -10.20286 -10.19661 -1.04578 Alpha occ. eigenvalues -- -0.84811 -0.70525 -0.61011 -0.50577 -0.45882 Alpha occ. eigenvalues -- -0.45465 -0.40155 -0.39278 -0.37917 -0.36637 Alpha occ. eigenvalues -- -0.27825 -0.22557 Alpha virt. eigenvalues -- 0.07766 0.10092 0.13257 0.15449 0.15956 Alpha virt. eigenvalues -- 0.17127 0.19041 0.19657 0.20061 0.25255 Alpha virt. eigenvalues -- 0.51806 0.54405 0.56458 0.58848 0.60376 Alpha virt. eigenvalues -- 0.74340 0.75647 0.78064 0.80874 0.82513 Alpha virt. eigenvalues -- 0.83744 0.89871 0.91133 0.91493 0.94250 Alpha virt. eigenvalues -- 0.95092 0.97520 1.03983 1.04404 1.14729 Alpha virt. eigenvalues -- 1.32359 1.35968 1.38539 1.41604 1.55379 Alpha virt. eigenvalues -- 1.77364 1.85243 1.85965 1.92307 1.97234 Alpha virt. eigenvalues -- 2.00768 2.02415 2.12973 2.20543 2.21001 Alpha virt. eigenvalues -- 2.23806 2.29282 2.47243 2.52567 2.57448 Alpha virt. eigenvalues -- 2.61074 2.75013 2.90389 3.68120 4.00887 Alpha virt. eigenvalues -- 4.26191 4.30461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.734906 0.303716 -0.035050 0.119599 -0.028922 -0.033764 2 C 0.303716 5.004266 0.374417 -0.056928 0.003759 0.361248 3 H -0.035050 0.374417 0.569566 0.002605 0.001025 -0.024997 4 O 0.119599 -0.056928 0.002605 8.276829 0.226118 0.004729 5 H -0.028922 0.003759 0.001025 0.226118 0.388971 -0.000416 6 H -0.033764 0.361248 -0.024997 0.004729 -0.000416 0.581824 7 H -0.042244 0.351001 -0.039657 0.002146 -0.000429 -0.035205 8 C 0.302584 -0.072831 0.006428 -0.056849 0.003849 0.002024 9 H -0.034083 0.006336 -0.000250 0.002407 0.000955 -0.000094 10 H -0.042306 -0.009322 -0.000342 0.001976 -0.000406 -0.000359 11 H -0.034008 0.001834 -0.000092 0.004681 -0.000418 -0.000094 7 8 9 10 11 1 N -0.042244 0.302584 -0.034083 -0.042306 -0.034008 2 C 0.351001 -0.072831 0.006336 -0.009322 0.001834 3 H -0.039657 0.006428 -0.000250 -0.000342 -0.000092 4 O 0.002146 -0.056849 0.002407 0.001976 0.004681 5 H -0.000429 0.003849 0.000955 -0.000406 -0.000418 6 H -0.035205 0.002024 -0.000094 -0.000359 -0.000094 7 H 0.626054 -0.008515 -0.000347 0.014352 -0.000360 8 C -0.008515 5.002275 0.377891 0.354079 0.361870 9 H -0.000347 0.377891 0.545606 -0.037472 -0.023729 10 H 0.014352 0.354079 -0.037472 0.617980 -0.035026 11 H -0.000360 0.361870 -0.023729 -0.035026 0.577489 Mulliken atomic charges: 1 1 N -0.210428 2 C -0.267496 3 H 0.146345 4 O -0.527314 5 H 0.405913 6 H 0.145103 7 H 0.133205 8 C -0.272805 9 H 0.162780 10 H 0.136845 11 H 0.147853 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.210428 2 C 0.157157 3 H 0.000000 4 O -0.121401 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.174673 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.164929 2 C 0.301541 3 H -0.029042 4 O -0.452824 5 H 0.233808 6 H -0.021425 7 H -0.067697 8 C 0.294387 9 H -0.013737 10 H -0.062256 11 H -0.017826 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.164929 2 C 0.183376 3 H 0.000000 4 O -0.219015 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.200568 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1691 Y= -0.4577 Z= -0.6242 Tot= 0.7923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2416 YY= -22.8686 ZZ= -26.9037 XY= 0.0442 XZ= 0.0085 YZ= -2.6153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4297 YY= 1.8027 ZZ= -2.2324 XY= 0.0442 XZ= 0.0085 YZ= -2.6153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9296 YYY= 11.7095 ZZZ= 1.4876 XYY= -0.1699 XXY= 1.6615 XXZ= -1.2437 XZZ= -0.1263 YZZ= 2.8584 YYZ= -6.4797 XYZ= 0.0205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.7787 YYYY= -125.2912 ZZZZ= -48.5465 XXXY= 0.2689 XXXZ= 0.1011 YYYX= 0.1495 YYYZ= -7.1915 ZZZX= -0.0412 ZZZY= -1.5875 XXYY= -55.0177 XXZZ= -38.1574 YYZZ= -30.4128 XXYZ= -0.4898 YYXZ= -0.0057 ZZXY= 0.0523 N-N= 1.370359090027D+02 E-N=-7.651376959935D+02 KE= 2.084284794096D+02 Exact polarizability: 35.205 -0.006 37.909 0.015 -1.026 29.543 Approx polarizability: 41.725 -0.023 51.275 0.042 -0.125 41.741 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000485487 0.000003546 0.000017121 2 6 -0.000482842 0.000135216 -0.000043851 3 1 0.000225133 0.000174103 -0.000077721 4 8 0.000940276 0.000160566 -0.000065459 5 1 -0.000560328 0.000007171 0.000065593 6 1 -0.000071426 -0.000070485 0.000034361 7 1 0.000031265 -0.000057179 0.000142322 8 6 -0.000729160 -0.000331637 0.000071073 9 1 0.000188113 -0.000184377 0.000085644 10 1 0.000062026 0.000087741 -0.000183616 11 1 -0.000088544 0.000075335 -0.000045469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940276 RMS 0.000282248 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0359089933 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 137.0359089839 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4614587. SCF Done: E(RB+HF-LYP) = -210.332621725 A.U. after 8 cycles Convg = 0.8847D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16105 -14.37082 -10.20286 -10.19661 -1.04578 Alpha occ. eigenvalues -- -0.84811 -0.70525 -0.61011 -0.50577 -0.45882 Alpha occ. eigenvalues -- -0.45465 -0.40155 -0.39278 -0.37917 -0.36636 Alpha occ. eigenvalues -- -0.27825 -0.22557 Alpha virt. eigenvalues -- 0.07766 0.10092 0.13257 0.15449 0.15956 Alpha virt. eigenvalues -- 0.17127 0.19041 0.19657 0.20060 0.25255 Alpha virt. eigenvalues -- 0.51806 0.54405 0.56458 0.58848 0.60376 Alpha virt. eigenvalues -- 0.74341 0.75647 0.78064 0.80874 0.82513 Alpha virt. eigenvalues -- 0.83744 0.89871 0.91133 0.91493 0.94250 Alpha virt. eigenvalues -- 0.95092 0.97520 1.03982 1.04405 1.14729 Alpha virt. eigenvalues -- 1.32359 1.35968 1.38539 1.41604 1.55379 Alpha virt. eigenvalues -- 1.77364 1.85243 1.85965 1.92307 1.97234 Alpha virt. eigenvalues -- 2.00768 2.02415 2.12973 2.20543 2.21001 Alpha virt. eigenvalues -- 2.23806 2.29282 2.47243 2.52567 2.57448 Alpha virt. eigenvalues -- 2.61074 2.75013 2.90389 3.68120 4.00887 Alpha virt. eigenvalues -- 4.26191 4.30461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.734906 0.302586 -0.034083 0.119599 -0.028922 -0.034008 2 C 0.302586 5.002275 0.377890 -0.056850 0.003849 0.361871 3 H -0.034083 0.377890 0.545603 0.002408 0.000955 -0.023728 4 O 0.119599 -0.056850 0.002408 8.276829 0.226118 0.004681 5 H -0.028922 0.003849 0.000955 0.226118 0.388972 -0.000418 6 H -0.034008 0.361871 -0.023728 0.004681 -0.000418 0.577487 7 H -0.042305 0.354078 -0.037471 0.001976 -0.000406 -0.035028 8 C 0.303714 -0.072831 0.006336 -0.056927 0.003758 0.001834 9 H -0.035050 0.006428 -0.000250 0.002605 0.001025 -0.000092 10 H -0.042245 -0.008515 -0.000347 0.002147 -0.000429 -0.000360 11 H -0.033763 0.002024 -0.000094 0.004729 -0.000416 -0.000094 7 8 9 10 11 1 N -0.042305 0.303714 -0.035050 -0.042245 -0.033763 2 C 0.354078 -0.072831 0.006428 -0.008515 0.002024 3 H -0.037471 0.006336 -0.000250 -0.000347 -0.000094 4 O 0.001976 -0.056927 0.002605 0.002147 0.004729 5 H -0.000406 0.003758 0.001025 -0.000429 -0.000416 6 H -0.035028 0.001834 -0.000092 -0.000360 -0.000094 7 H 0.617983 -0.009322 -0.000342 0.014352 -0.000359 8 C -0.009322 5.004267 0.374418 0.351001 0.361247 9 H -0.000342 0.374418 0.569570 -0.039657 -0.024998 10 H 0.014352 0.351001 -0.039657 0.626050 -0.035204 11 H -0.000359 0.361247 -0.024998 -0.035204 0.581826 Mulliken atomic charges: 1 1 N -0.210428 2 C -0.272805 3 H 0.162781 4 O -0.527314 5 H 0.405913 6 H 0.147855 7 H 0.136843 8 C -0.267496 9 H 0.146343 10 H 0.133206 11 H 0.145102 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.210428 2 C 0.174674 3 H 0.000000 4 O -0.121401 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.157156 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.164929 2 C 0.294387 3 H -0.013733 4 O -0.452823 5 H 0.233808 6 H -0.017826 7 H -0.062258 8 C 0.301540 9 H -0.029047 10 H -0.067694 11 H -0.021424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.164929 2 C 0.200570 3 H 0.000000 4 O -0.219016 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.183375 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1690 Y= -0.4577 Z= -0.6242 Tot= 0.7922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2416 YY= -22.8686 ZZ= -26.9037 XY= -0.0444 XZ= -0.0084 YZ= -2.6153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4297 YY= 1.8027 ZZ= -2.2324 XY= -0.0444 XZ= -0.0084 YZ= -2.6153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9294 YYY= 11.7095 ZZZ= 1.4876 XYY= 0.1694 XXY= 1.6615 XXZ= -1.2436 XZZ= 0.1261 YZZ= 2.8584 YYZ= -6.4797 XYZ= -0.0203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.7788 YYYY= -125.2912 ZZZZ= -48.5465 XXXY= -0.2688 XXXZ= -0.1007 YYYX= -0.1510 YYYZ= -7.1915 ZZZX= 0.0412 ZZZY= -1.5875 XXYY= -55.0177 XXZZ= -38.1574 YYZZ= -30.4128 XXYZ= -0.4898 YYXZ= 0.0060 ZZXY= -0.0527 N-N= 1.370359089839D+02 E-N=-7.651376957686D+02 KE= 2.084284795139D+02 Exact polarizability: 35.205 0.006 37.909 -0.015 -1.026 29.543 Approx polarizability: 41.725 0.023 51.275 -0.041 -0.125 41.741 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000486446 0.000003520 0.000017115 2 6 0.000729104 -0.000330915 0.000069996 3 1 -0.000186466 -0.000185024 0.000085590 4 8 -0.000941139 0.000160559 -0.000065430 5 1 0.000560609 0.000007185 0.000065572 6 1 0.000088689 0.000075169 -0.000045036 7 1 -0.000062976 0.000088309 -0.000184203 8 6 0.000482815 0.000134483 -0.000042748 9 1 -0.000223544 0.000174717 -0.000077704 10 1 -0.000032212 -0.000057729 0.000142910 11 1 0.000071567 -0.000070274 0.000033938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941139 RMS 0.000282333 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0359089933 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 137.0359089933 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4614587. SCF Done: E(RB+HF-LYP) = -210.332966794 A.U. after 9 cycles Convg = 0.6055D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16293 -14.37054 -10.19791 -10.19790 -1.04717 Alpha occ. eigenvalues -- -0.84798 -0.70364 -0.60907 -0.50609 -0.45818 Alpha occ. eigenvalues -- -0.45338 -0.40068 -0.39136 -0.37848 -0.36539 Alpha occ. eigenvalues -- -0.27983 -0.22537 Alpha virt. eigenvalues -- 0.07525 0.10193 0.13372 0.15838 0.15876 Alpha virt. eigenvalues -- 0.17338 0.19097 0.20093 0.20115 0.25405 Alpha virt. eigenvalues -- 0.52010 0.54640 0.56598 0.59008 0.60410 Alpha virt. eigenvalues -- 0.74522 0.75649 0.78204 0.80597 0.82604 Alpha virt. eigenvalues -- 0.83831 0.90169 0.91138 0.91612 0.94435 Alpha virt. eigenvalues -- 0.95128 0.97624 1.03803 1.04347 1.14536 Alpha virt. eigenvalues -- 1.32363 1.36089 1.38532 1.41705 1.55310 Alpha virt. eigenvalues -- 1.77396 1.85252 1.85904 1.92368 1.97268 Alpha virt. eigenvalues -- 2.00832 2.02498 2.13112 2.20865 2.20949 Alpha virt. eigenvalues -- 2.23982 2.29304 2.47091 2.52585 2.57474 Alpha virt. eigenvalues -- 2.61105 2.75102 2.90306 3.67884 4.00923 Alpha virt. eigenvalues -- 4.26394 4.30603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.738965 0.302660 -0.034924 0.117784 -0.029301 -0.033486 2 C 0.302660 5.001872 0.375133 -0.056859 0.003849 0.364083 3 H -0.034924 0.375133 0.563100 0.002512 0.000999 -0.024073 4 O 0.117784 -0.056859 0.002512 8.283624 0.224898 0.004625 5 H -0.029301 0.003849 0.000999 0.224898 0.394849 -0.000417 6 H -0.033486 0.364083 -0.024073 0.004625 -0.000417 0.567081 7 H -0.042320 0.353423 -0.038955 0.001891 -0.000410 -0.034133 8 C 0.302658 -0.072245 0.006377 -0.056858 0.003849 0.001832 9 H -0.034924 0.006377 -0.000256 0.002511 0.000999 -0.000088 10 H -0.042321 -0.008717 -0.000341 0.001891 -0.000410 -0.000352 11 H -0.033485 0.001832 -0.000088 0.004625 -0.000417 -0.000070 7 8 9 10 11 1 N -0.042320 0.302658 -0.034924 -0.042321 -0.033485 2 C 0.353423 -0.072245 0.006377 -0.008717 0.001832 3 H -0.038955 0.006377 -0.000256 -0.000341 -0.000088 4 O 0.001891 -0.056858 0.002511 0.001891 0.004625 5 H -0.000410 0.003849 0.000999 -0.000410 -0.000417 6 H -0.034133 0.001832 -0.000088 -0.000352 -0.000070 7 H 0.619660 -0.008717 -0.000341 0.014138 -0.000352 8 C -0.008717 5.001873 0.375135 0.353424 0.364082 9 H -0.000341 0.375135 0.563103 -0.038956 -0.024074 10 H 0.014138 0.353424 -0.038956 0.619658 -0.034131 11 H -0.000352 0.364082 -0.024074 -0.034131 0.567083 Mulliken atomic charges: 1 1 N -0.211306 2 C -0.271409 3 H 0.150516 4 O -0.530645 5 H 0.401514 6 H 0.154996 7 H 0.136115 8 C -0.271408 9 H 0.150515 10 H 0.136117 11 H 0.154995 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.211306 2 C 0.170219 3 H 0.000000 4 O -0.129131 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.170218 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.160629 2 C 0.295448 3 H -0.024365 4 O -0.458040 5 H 0.227312 6 H -0.012120 7 H -0.063286 8 C 0.295448 9 H -0.024369 10 H -0.063283 11 H -0.012119 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.160629 2 C 0.195679 3 H 0.000000 4 O -0.230728 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.195677 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.4567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6395 Z= -0.6191 Tot= 0.8901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2440 YY= -22.8034 ZZ= -26.8890 XY= -0.0001 XZ= 0.0001 YZ= -2.5807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4015 YY= 1.8420 ZZ= -2.2435 XY= -0.0001 XZ= 0.0001 YZ= -2.5807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 10.9376 ZZZ= 1.5205 XYY= -0.0003 XXY= 1.3963 XXZ= -1.2129 XZZ= 0.0000 YZZ= 2.7371 YYZ= -6.5099 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.0273 YYYY= -124.9630 ZZZZ= -48.4767 XXXY= 0.0001 XXXZ= 0.0002 YYYX= -0.0007 YYYZ= -6.9951 ZZZX= 0.0000 ZZZY= -1.5550 XXYY= -54.6736 XXZZ= -38.1255 YYZZ= -30.3686 XXYZ= -0.4516 YYXZ= 0.0001 ZZXY= -0.0002 N-N= 1.370359089933D+02 E-N=-7.651555944252D+02 KE= 2.084309207624D+02 Exact polarizability: 35.195 0.000 37.815 0.000 -1.097 29.507 Approx polarizability: 41.699 0.000 51.108 0.000 -0.221 41.678 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000486 -0.000480024 -0.000351392 2 6 0.000240275 -0.000456523 0.000083861 3 1 0.000091035 -0.000036423 -0.000089657 4 8 -0.000000426 0.001587799 0.000414646 5 1 0.000000133 -0.000466562 -0.000011446 6 1 0.000014327 0.000223769 0.000117067 7 1 -0.000069310 -0.000051193 -0.000137813 8 6 -0.000240302 -0.000457250 0.000084933 9 1 -0.000089405 -0.000035807 -0.000089620 10 1 0.000068363 -0.000051759 -0.000137207 11 1 -0.000014204 0.000223972 0.000116628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587799 RMS 0.000349349 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0359089933 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 137.0359089933 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4614587. SCF Done: E(RB+HF-LYP) = -210.332286376 A.U. after 9 cycles Convg = 0.6196D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 34.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15917 -14.37109 -10.20157 -10.20156 -1.04441 Alpha occ. eigenvalues -- -0.84821 -0.70676 -0.61125 -0.50544 -0.45927 Alpha occ. eigenvalues -- -0.45598 -0.40120 -0.39544 -0.37937 -0.36802 Alpha occ. eigenvalues -- -0.27665 -0.22576 Alpha virt. eigenvalues -- 0.07952 0.10040 0.13211 0.15445 0.15718 Alpha virt. eigenvalues -- 0.16953 0.18887 0.19351 0.19835 0.25081 Alpha virt. eigenvalues -- 0.51606 0.54264 0.56226 0.58826 0.60201 Alpha virt. eigenvalues -- 0.74165 0.75648 0.77928 0.81130 0.82443 Alpha virt. eigenvalues -- 0.83671 0.89607 0.91058 0.91403 0.94049 Alpha virt. eigenvalues -- 0.95111 0.97349 1.04178 1.04447 1.14923 Alpha virt. eigenvalues -- 1.32353 1.35848 1.38549 1.41504 1.55446 Alpha virt. eigenvalues -- 1.77328 1.85238 1.86028 1.92245 1.97199 Alpha virt. eigenvalues -- 2.00716 2.02321 2.12838 2.20581 2.20693 Alpha virt. eigenvalues -- 2.23632 2.29252 2.47391 2.52549 2.57425 Alpha virt. eigenvalues -- 2.61042 2.74922 2.90472 3.68356 4.00853 Alpha virt. eigenvalues -- 4.26027 4.30279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.730759 0.303763 -0.034212 0.121345 -0.028550 -0.034285 2 C 0.303763 5.004487 0.377339 -0.056913 0.003762 0.358835 3 H -0.034212 0.377339 0.551822 0.002494 0.000981 -0.024645 4 O 0.121345 -0.056913 0.002494 8.270121 0.227275 0.004783 5 H -0.028550 0.003762 0.000981 0.227275 0.383204 -0.000416 6 H -0.034285 0.358835 -0.024645 0.004783 -0.000416 0.592504 7 H -0.042240 0.351717 -0.038156 0.002236 -0.000425 -0.036107 8 C 0.303761 -0.073407 0.006388 -0.056912 0.003762 0.002028 9 H -0.034212 0.006388 -0.000244 0.002494 0.000981 -0.000099 10 H -0.042241 -0.009133 -0.000348 0.002236 -0.000425 -0.000366 11 H -0.034284 0.002028 -0.000099 0.004784 -0.000416 -0.000122 7 8 9 10 11 1 N -0.042240 0.303761 -0.034212 -0.042241 -0.034284 2 C 0.351717 -0.073407 0.006388 -0.009133 0.002028 3 H -0.038156 0.006388 -0.000244 -0.000348 -0.000099 4 O 0.002236 -0.056912 0.002494 0.002236 0.004784 5 H -0.000425 0.003762 0.000981 -0.000425 -0.000416 6 H -0.036107 0.002028 -0.000099 -0.000366 -0.000122 7 H 0.624318 -0.009133 -0.000348 0.014565 -0.000366 8 C -0.009133 5.004488 0.377340 0.351718 0.358834 9 H -0.000348 0.377340 0.551826 -0.038156 -0.024647 10 H 0.014565 0.351718 -0.038156 0.624314 -0.036106 11 H -0.000366 0.358834 -0.024647 -0.036106 0.592506 Mulliken atomic charges: 1 1 N -0.209603 2 C -0.268867 3 H 0.158680 4 O -0.523944 5 H 0.410267 6 H 0.137889 7 H 0.133940 8 C -0.268867 9 H 0.158677 10 H 0.133942 11 H 0.137888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.209603 2 C 0.161641 3 H 0.000000 4 O -0.113677 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.161640 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.169240 2 C 0.300487 3 H -0.018338 4 O -0.447563 5 H 0.240217 6 H -0.027207 7 H -0.066648 8 C 0.300487 9 H -0.018343 10 H -0.066645 11 H -0.027207 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.169240 2 C 0.188294 3 H 0.000000 4 O -0.207346 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.188292 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2754 Z= -0.6289 Tot= 0.6866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2371 YY= -22.9361 ZZ= -26.9183 XY= -0.0001 XZ= 0.0001 YZ= -2.6501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4600 YY= 1.7611 ZZ= -2.2211 XY= -0.0001 XZ= 0.0001 YZ= -2.6501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 12.4842 ZZZ= 1.4559 XYY= -0.0003 XXY= 1.9282 XXZ= -1.2745 XZZ= -0.0001 YZZ= 2.9795 YYZ= -6.4475 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.5073 YYYY= -125.6389 ZZZZ= -48.6154 XXXY= 0.0001 XXXZ= 0.0002 YYYX= -0.0008 YYYZ= -7.3894 ZZZX= 0.0000 ZZZY= -1.6206 XXYY= -55.3644 XXZZ= -38.1873 YYZZ= -30.4590 XXYZ= -0.5293 YYXZ= 0.0001 ZZXY= -0.0002 N-N= 1.370359089933D+02 E-N=-7.651198239624D+02 KE= 2.084260466892D+02 Exact polarizability: 35.207 0.000 38.005 0.000 -0.953 29.577 Approx polarizability: 41.740 0.000 51.447 0.000 -0.026 41.801 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000473 0.000456579 0.000376094 2 6 0.000010201 0.000288635 -0.000055352 3 1 -0.000077305 0.000023868 0.000099697 4 8 -0.000000437 -0.001244859 -0.000519528 5 1 0.000000148 0.000500559 0.000129175 6 1 0.000003417 -0.000244628 -0.000129867 7 1 0.000033566 0.000076215 0.000092005 8 6 -0.000010260 0.000287908 -0.000054246 9 1 0.000078912 0.000024513 0.000099733 10 1 -0.000034516 0.000075664 0.000092574 11 1 -0.000003253 -0.000244455 -0.000130284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244859 RMS 0.000292677 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0359089933 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 137.0359089933 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4614587. SCF Done: E(RB+HF-LYP) = -210.333075781 A.U. after 9 cycles Convg = 0.2657D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16098 -14.37070 -10.20006 -10.20005 -1.04568 Alpha occ. eigenvalues -- -0.84805 -0.70537 -0.61041 -0.50586 -0.45872 Alpha occ. eigenvalues -- -0.45489 -0.40125 -0.39399 -0.37912 -0.36673 Alpha occ. eigenvalues -- -0.27839 -0.22535 Alpha virt. eigenvalues -- 0.07913 0.10040 0.13395 0.15572 0.15806 Alpha virt. eigenvalues -- 0.16937 0.18955 0.19737 0.19969 0.25197 Alpha virt. eigenvalues -- 0.51747 0.54440 0.56410 0.58904 0.60297 Alpha virt. eigenvalues -- 0.74317 0.75765 0.78107 0.80899 0.82566 Alpha virt. eigenvalues -- 0.83632 0.89777 0.91164 0.91560 0.94250 Alpha virt. eigenvalues -- 0.95022 0.97473 1.03946 1.04398 1.14722 Alpha virt. eigenvalues -- 1.32346 1.35943 1.38530 1.41588 1.55380 Alpha virt. eigenvalues -- 1.77334 1.85239 1.85946 1.92294 1.97225 Alpha virt. eigenvalues -- 2.00766 2.02395 2.12961 2.20733 2.20751 Alpha virt. eigenvalues -- 2.23782 2.29266 2.47256 2.52570 2.57449 Alpha virt. eigenvalues -- 2.61073 2.75024 2.90401 3.68100 4.00914 Alpha virt. eigenvalues -- 4.26178 4.30420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.725691 0.304416 -0.034353 0.119985 -0.028925 -0.033627 2 C 0.304416 5.003541 0.377217 -0.056902 0.003832 0.362624 3 H -0.034353 0.377217 0.553282 0.002517 0.000979 -0.023666 4 O 0.119985 -0.056902 0.002517 8.280114 0.227257 0.004675 5 H -0.028925 0.003832 0.000979 0.227257 0.384588 -0.000410 6 H -0.033627 0.362624 -0.023666 0.004675 -0.000410 0.574751 7 H -0.042612 0.348554 -0.039290 0.002084 -0.000424 -0.035705 8 C 0.304413 -0.072506 0.006378 -0.056901 0.003832 0.001985 9 H -0.034353 0.006378 -0.000246 0.002516 0.000979 -0.000092 10 H -0.042612 -0.009480 -0.000353 0.002084 -0.000424 -0.000367 11 H -0.033627 0.001985 -0.000092 0.004675 -0.000410 -0.000106 7 8 9 10 11 1 N -0.042612 0.304413 -0.034353 -0.042612 -0.033627 2 C 0.348554 -0.072506 0.006378 -0.009480 0.001985 3 H -0.039290 0.006378 -0.000246 -0.000353 -0.000092 4 O 0.002084 -0.056901 0.002516 0.002084 0.004675 5 H -0.000424 0.003832 0.000979 -0.000424 -0.000410 6 H -0.035705 0.001985 -0.000092 -0.000367 -0.000106 7 H 0.636897 -0.009480 -0.000353 0.014913 -0.000366 8 C -0.009480 5.003542 0.377218 0.348555 0.362622 9 H -0.000353 0.377218 0.553285 -0.039291 -0.023667 10 H 0.014913 0.348555 -0.039291 0.636894 -0.035704 11 H -0.000366 0.362622 -0.023667 -0.035704 0.574754 Mulliken atomic charges: 1 1 N -0.204397 2 C -0.269659 3 H 0.157626 4 O -0.532105 5 H 0.409127 6 H 0.149938 7 H 0.125782 8 C -0.269659 9 H 0.157625 10 H 0.125784 11 H 0.149937 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.204397 2 C 0.163688 3 H 0.000000 4 O -0.122978 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.163687 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.161917 2 C 0.299518 3 H -0.018914 4 O -0.458247 5 H 0.238433 6 H -0.016884 7 H -0.072854 8 C 0.299518 9 H -0.018918 10 H -0.072851 11 H -0.016884 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.161917 2 C 0.190866 3 H 0.000000 4 O -0.219814 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.190864 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4527 Z= -0.7664 Tot= 0.8901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2165 YY= -22.8254 ZZ= -26.9729 XY= -0.0001 XZ= 0.0001 YZ= -2.5682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4551 YY= 1.8462 ZZ= -2.3013 XY= -0.0001 XZ= 0.0001 YZ= -2.5682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 11.6805 ZZZ= 1.1544 XYY= -0.0003 XXY= 1.6714 XXZ= -1.4903 XZZ= -0.0001 YZZ= 2.9274 YYZ= -6.6630 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.4620 YYYY= -124.9105 ZZZZ= -48.9005 XXXY= 0.0001 XXXZ= 0.0002 YYYX= -0.0008 YYYZ= -7.1315 ZZZX= 0.0000 ZZZY= -1.4239 XXYY= -54.9538 XXZZ= -38.2944 YYZZ= -30.4432 XXYZ= -0.3430 YYXZ= 0.0001 ZZXY= -0.0002 N-N= 1.370359089933D+02 E-N=-7.651333254394D+02 KE= 2.084272366350D+02 Exact polarizability: 35.216 0.000 37.836 0.000 -1.061 29.676 Approx polarizability: 41.749 0.000 51.188 0.000 -0.188 41.947 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000462 -0.000283730 0.000936093 2 6 -0.000007867 -0.000012465 -0.000709538 3 1 -0.000064197 -0.000085556 -0.000049838 4 8 -0.000000450 0.000236004 0.000150027 5 1 0.000000151 -0.000021250 -0.000221497 6 1 0.000039671 0.000126871 -0.000048964 7 1 -0.000078822 0.000005870 0.000375385 8 6 0.000007807 -0.000013198 -0.000708434 9 1 0.000065829 -0.000084929 -0.000049789 10 1 0.000077872 0.000005334 0.000375965 11 1 -0.000039531 0.000127049 -0.000049411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936093 RMS 0.000272643 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0359089933 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 137.0359089933 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4614587. SCF Done: E(RB+HF-LYP) = -210.332147515 A.U. after 9 cycles Convg = 0.2569D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 34.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16111 -14.37094 -10.19942 -10.19941 -1.04589 Alpha occ. eigenvalues -- -0.84814 -0.70503 -0.60989 -0.50563 -0.45868 Alpha occ. eigenvalues -- -0.45446 -0.40057 -0.39279 -0.37886 -0.36668 Alpha occ. eigenvalues -- -0.27811 -0.22580 Alpha virt. eigenvalues -- 0.07626 0.10180 0.13150 0.15744 0.15748 Alpha virt. eigenvalues -- 0.17362 0.19007 0.19753 0.19941 0.25290 Alpha virt. eigenvalues -- 0.51869 0.54463 0.56412 0.58931 0.60314 Alpha virt. eigenvalues -- 0.74371 0.75534 0.78023 0.80850 0.82482 Alpha virt. eigenvalues -- 0.83853 0.89994 0.91060 0.91450 0.94240 Alpha virt. eigenvalues -- 0.95198 0.97500 1.04034 1.04390 1.14736 Alpha virt. eigenvalues -- 1.32374 1.35995 1.38548 1.41620 1.55376 Alpha virt. eigenvalues -- 1.77394 1.85251 1.85983 1.92319 1.97243 Alpha virt. eigenvalues -- 2.00780 2.02422 2.12989 2.20798 2.20806 Alpha virt. eigenvalues -- 2.23832 2.29289 2.47231 2.52564 2.57447 Alpha virt. eigenvalues -- 2.61073 2.75000 2.90376 3.68141 4.00861 Alpha virt. eigenvalues -- 4.26243 4.30461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.743897 0.302026 -0.034782 0.119222 -0.028922 -0.034149 2 C 0.302026 5.002814 0.375285 -0.056867 0.003777 0.360495 3 H -0.034782 0.375285 0.561611 0.002489 0.001001 -0.025063 4 O 0.119222 -0.056867 0.002489 8.273559 0.224943 0.004734 5 H -0.028922 0.003777 0.001001 0.224943 0.393416 -0.000423 6 H -0.034149 0.360495 -0.025063 0.004734 -0.000423 0.584576 7 H -0.041938 0.356316 -0.037819 0.002040 -0.000411 -0.034522 8 C 0.302024 -0.073102 0.006387 -0.056866 0.003776 0.001868 9 H -0.034782 0.006386 -0.000254 0.002489 0.001001 -0.000094 10 H -0.041938 -0.008387 -0.000337 0.002040 -0.000411 -0.000352 11 H -0.034149 0.001868 -0.000094 0.004734 -0.000423 -0.000083 7 8 9 10 11 1 N -0.041938 0.302024 -0.034782 -0.041938 -0.034149 2 C 0.356316 -0.073102 0.006386 -0.008387 0.001868 3 H -0.037819 0.006387 -0.000254 -0.000337 -0.000094 4 O 0.002040 -0.056866 0.002489 0.002040 0.004734 5 H -0.000411 0.003776 0.001001 -0.000411 -0.000423 6 H -0.034522 0.001868 -0.000094 -0.000352 -0.000083 7 H 0.607406 -0.008387 -0.000337 0.013808 -0.000352 8 C -0.008387 5.002815 0.375286 0.356316 0.360494 9 H -0.000337 0.375286 0.561616 -0.037819 -0.025065 10 H 0.013808 0.356316 -0.037819 0.607403 -0.034520 11 H -0.000352 0.360494 -0.025065 -0.034520 0.584577 Mulliken atomic charges: 1 1 N -0.216509 2 C -0.270611 3 H 0.151576 4 O -0.522516 5 H 0.402677 6 H 0.143013 7 H 0.144196 8 C -0.270611 9 H 0.151574 10 H 0.144198 11 H 0.143013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.216509 2 C 0.168174 3 H 0.000000 4 O -0.119839 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.168173 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.168067 2 C 0.296449 3 H -0.023779 4 O -0.447354 5 H 0.229149 6 H -0.022375 7 H -0.057159 8 C 0.296449 9 H -0.023784 10 H -0.057156 11 H -0.022374 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.168067 2 C 0.193137 3 H 0.000000 4 O -0.218204 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.193135 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 293.5132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4625 Z= -0.4826 Tot= 0.6684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2645 YY= -22.9123 ZZ= -26.8357 XY= -0.0001 XZ= 0.0001 YZ= -2.6619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4064 YY= 1.7585 ZZ= -2.1648 XY= -0.0001 XZ= 0.0001 YZ= -2.6619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 11.7382 ZZZ= 1.8180 XYY= -0.0003 XXY= 1.6523 XXZ= -0.9991 XZZ= -0.0001 YZZ= 2.7902 YYZ= -6.2965 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.0705 YYYY= -125.6754 ZZZZ= -48.1994 XXXY= 0.0001 XXXZ= 0.0002 YYYX= -0.0007 YYYZ= -7.2502 ZZZX= 0.0000 ZZZY= -1.7487 XXYY= -55.0804 XXZZ= -38.0212 YYZZ= -30.3842 XXYZ= -0.6361 YYXZ= 0.0001 ZZXY= -0.0002 N-N= 1.370359089933D+02 E-N=-7.651420126790D+02 KE= 2.084296716347D+02 Exact polarizability: 35.186 0.000 37.980 0.000 -0.991 29.410 Approx polarizability: 41.689 0.000 51.357 0.000 -0.062 41.537 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000497 0.000280319 -0.000898669 2 6 0.000256735 -0.000167751 0.000711668 3 1 0.000077996 0.000068625 0.000059333 4 8 -0.000000413 0.000080989 -0.000270262 5 1 0.000000130 0.000040042 0.000341330 6 1 -0.000024883 -0.000123506 0.000036667 7 1 0.000045281 0.000022193 -0.000394510 8 6 -0.000256759 -0.000168476 0.000712742 9 1 -0.000076390 0.000069259 0.000059356 10 1 -0.000046229 0.000021611 -0.000393915 11 1 0.000025030 -0.000123306 0.000036259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898669 RMS 0.000284206 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.5031289614D-04 Isotropic polarizability= 34.22 Bohr**3. 1 2 3 1 0.352009D+02 2 -0.125185D-03 0.379081D+02 3 0.141990D-03 -0.102514D+01 0.295423D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.1832518935D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 6.7194911847D-04 Max difference in off-diagonal hyperpolarizabilities= 5.2085736016D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.166023D-02 K= 2 block: 1 2 1 -0.333133D+01 2 0.148923D-02 -0.500818D+02 K= 3 block: 1 2 3 1 0.784224D+01 2 0.805478D-03 -0.379492D+02 3 -0.788480D-03 -0.184317D+02 0.703091D+02 Full mass-weighted force constant matrix: Low frequencies --- -11.7369 -0.0012 -0.0006 0.0007 9.3823 10.3308 Low frequencies --- 254.5167 283.7786 284.7852 Diagonal vibrational polarizability: 35.7662234 3.1656331 2.6657084 Diagonal vibrational hyperpolarizability: -0.0106375 -11.7367802 -20.4097327 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 254.5160 283.7755 284.7821 Red. masses -- 1.0418 1.1162 1.0928 Frc consts -- 0.0398 0.0530 0.0522 IR Inten -- 8.6601 94.2767 0.1514 Raman Activ -- 0.1355 4.4358 0.2894 Depolar (P) -- 0.7500 0.7500 0.7476 Depolar (U) -- 0.8571 0.8571 0.8555 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.03 0.01 0.00 -0.01 0.02 0.01 -0.03 3 1 0.02 -0.20 -0.28 0.02 -0.07 -0.11 0.02 -0.21 -0.37 4 8 0.02 0.00 0.00 -0.08 0.00 0.00 0.00 -0.03 0.06 5 1 -0.22 0.00 0.00 0.96 0.00 0.00 0.00 0.02 0.09 6 1 -0.18 -0.12 0.37 -0.04 -0.03 0.07 -0.18 -0.12 0.29 7 1 0.13 0.39 0.04 0.07 0.10 -0.01 0.22 0.36 -0.02 8 6 0.00 -0.02 -0.03 0.01 0.00 0.01 -0.02 0.01 -0.03 9 1 0.02 0.20 0.28 0.02 0.06 0.11 -0.02 -0.21 -0.37 10 1 0.13 -0.39 -0.04 0.07 -0.10 0.01 -0.22 0.36 -0.02 11 1 -0.18 0.12 -0.37 -0.04 0.03 -0.07 0.18 -0.12 0.29 4 5 6 A A A Frequencies -- 406.9546 441.8602 453.7178 Red. masses -- 2.1792 2.7095 3.0925 Frc consts -- 0.2126 0.3117 0.3751 IR Inten -- 2.0258 14.1377 0.4329 Raman Activ -- 0.3270 0.9138 1.7085 Depolar (P) -- 0.4239 0.4777 0.7500 Depolar (U) -- 0.5954 0.6466 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.12 0.10 0.00 0.04 0.26 -0.14 0.00 0.00 2 6 0.16 0.09 -0.03 0.03 -0.10 -0.05 -0.09 0.17 0.02 3 1 -0.04 0.35 -0.11 0.02 -0.19 -0.22 -0.21 0.37 0.06 4 8 0.00 -0.08 -0.01 0.00 0.18 -0.07 0.26 0.00 0.00 5 1 0.00 -0.14 -0.06 0.00 -0.06 -0.26 0.44 0.00 0.00 6 1 0.40 0.12 -0.10 -0.23 -0.04 -0.22 0.18 0.16 0.06 7 1 0.34 0.05 -0.03 0.34 -0.30 -0.07 -0.14 0.25 0.02 8 6 -0.16 0.09 -0.03 -0.03 -0.10 -0.05 -0.09 -0.17 -0.02 9 1 0.04 0.35 -0.11 -0.02 -0.19 -0.22 -0.21 -0.37 -0.06 10 1 -0.34 0.05 -0.03 -0.34 -0.30 -0.07 -0.14 -0.25 -0.02 11 1 -0.40 0.12 -0.10 0.23 -0.04 -0.22 0.18 -0.16 -0.06 7 8 9 A A A Frequencies -- 822.8069 972.6247 1021.5524 Red. masses -- 5.4252 3.7500 1.6931 Frc consts -- 2.1640 2.0901 1.0410 IR Inten -- 29.0158 22.1599 7.6765 Raman Activ -- 14.0707 9.5355 3.1216 Depolar (P) -- 0.1853 0.7443 0.7500 Depolar (U) -- 0.3127 0.8534 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.10 0.25 0.00 0.30 -0.03 0.13 0.00 0.00 2 6 -0.23 0.15 -0.04 0.19 -0.02 0.06 -0.05 0.14 -0.02 3 1 -0.23 0.10 -0.12 0.42 -0.30 0.18 0.22 -0.24 0.05 4 8 0.00 -0.32 -0.12 0.00 -0.18 -0.10 0.01 0.00 0.00 5 1 0.00 -0.23 -0.04 0.00 0.20 0.19 0.04 0.00 0.00 6 1 -0.39 0.20 -0.17 -0.14 0.00 -0.02 -0.51 0.18 -0.17 7 1 -0.05 0.00 -0.03 0.07 -0.16 0.05 -0.13 -0.15 -0.03 8 6 0.23 0.15 -0.04 -0.19 -0.02 0.06 -0.05 -0.14 0.02 9 1 0.23 0.10 -0.12 -0.42 -0.30 0.18 0.22 0.24 -0.05 10 1 0.05 0.00 -0.03 -0.07 -0.16 0.05 -0.13 0.15 0.03 11 1 0.39 0.20 -0.17 0.14 0.00 -0.02 -0.51 -0.18 0.17 10 11 12 A A A Frequencies -- 1124.5455 1195.2322 1238.8076 Red. masses -- 1.2281 1.4645 1.6222 Frc consts -- 0.9150 1.2326 1.4668 IR Inten -- 2.2566 8.1785 17.2834 Raman Activ -- 6.0001 2.5924 1.7049 Depolar (P) -- 0.7500 0.2950 0.7297 Depolar (U) -- 0.8571 0.4556 0.8437 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 0.05 0.12 0.00 0.14 0.00 2 6 -0.03 0.00 0.09 0.02 -0.03 -0.10 -0.05 -0.11 0.02 3 1 -0.24 0.09 -0.28 0.14 0.01 0.25 -0.34 0.29 -0.08 4 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 5 1 0.01 0.00 0.00 0.00 -0.27 -0.20 0.00 0.24 0.15 6 1 -0.09 0.12 -0.21 0.20 -0.16 0.26 0.38 -0.10 0.04 7 1 0.49 -0.20 0.07 -0.38 0.25 -0.06 0.21 0.18 0.02 8 6 -0.03 0.00 -0.09 -0.02 -0.03 -0.10 0.05 -0.11 0.02 9 1 -0.24 -0.09 0.28 -0.14 0.01 0.25 0.34 0.29 -0.08 10 1 0.49 0.20 -0.07 0.38 0.25 -0.06 -0.21 0.18 0.02 11 1 -0.09 -0.12 0.21 -0.20 -0.16 0.26 -0.38 -0.10 0.04 13 14 15 A A A Frequencies -- 1259.7126 1380.6025 1452.6987 Red. masses -- 3.1760 1.2305 1.1843 Frc consts -- 2.9695 1.3818 1.4725 IR Inten -- 3.1221 41.3679 1.6678 Raman Activ -- 0.9449 5.9644 10.8413 Depolar (P) -- 0.7500 0.7152 0.7500 Depolar (U) -- 0.8571 0.8340 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.33 0.00 0.00 0.00 -0.08 0.07 0.00 0.00 0.00 2 6 -0.16 -0.03 -0.08 0.00 0.01 -0.04 0.07 -0.05 0.02 3 1 -0.35 0.29 -0.05 0.05 -0.01 0.07 -0.21 0.31 -0.10 4 8 -0.04 0.00 0.00 0.00 0.01 -0.06 0.00 0.00 0.00 5 1 -0.02 0.00 0.00 0.00 0.80 0.53 0.01 0.00 0.00 6 1 0.29 -0.06 0.03 -0.01 -0.05 0.10 -0.40 0.04 -0.20 7 1 -0.07 0.33 -0.05 -0.11 -0.03 -0.02 -0.29 0.23 0.03 8 6 -0.16 0.03 0.08 0.00 0.01 -0.04 0.07 0.05 -0.02 9 1 -0.35 -0.29 0.05 -0.05 -0.01 0.07 -0.21 -0.31 0.10 10 1 -0.07 -0.33 0.05 0.11 -0.03 -0.02 -0.29 -0.23 -0.03 11 1 0.29 0.06 -0.03 0.01 -0.05 0.10 -0.40 -0.04 0.20 16 17 18 A A A Frequencies -- 1478.6731 1501.7443 1516.7655 Red. masses -- 1.1879 1.0498 1.0466 Frc consts -- 1.5303 1.3949 1.4187 IR Inten -- 0.4559 7.6706 5.5842 Raman Activ -- 3.6579 16.0347 24.5686 Depolar (P) -- 0.4126 0.7500 0.7478 Depolar (U) -- 0.5842 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.03 2 6 -0.08 0.05 -0.01 0.01 0.01 -0.04 -0.01 -0.02 0.03 3 1 0.20 -0.34 0.04 -0.10 0.31 0.19 0.11 -0.27 -0.10 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 0.07 0.04 6 1 0.44 -0.02 0.16 -0.26 -0.18 0.40 0.20 0.18 -0.42 7 1 0.26 -0.23 -0.03 0.15 -0.27 -0.04 -0.14 0.36 0.04 8 6 0.08 0.05 -0.01 0.01 -0.01 0.04 0.01 -0.02 0.03 9 1 -0.20 -0.34 0.04 -0.10 -0.31 -0.19 -0.11 -0.27 -0.10 10 1 -0.26 -0.23 -0.03 0.15 0.27 0.04 0.14 0.36 0.04 11 1 -0.44 -0.02 0.16 -0.26 0.18 -0.40 -0.20 0.18 -0.42 19 20 21 A A A Frequencies -- 1521.4532 1540.8581 2993.2476 Red. masses -- 1.0463 1.0560 1.0510 Frc consts -- 1.4270 1.4773 5.5479 IR Inten -- 0.0315 7.5645 32.0845 Raman Activ -- 20.4151 8.6446 8.0438 Depolar (P) -- 0.7500 0.7291 0.7500 Depolar (U) -- 0.8571 0.8433 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.01 -0.03 -0.02 -0.02 0.01 -0.01 0.04 3 1 0.13 0.04 0.43 0.13 0.06 0.46 -0.13 -0.08 0.07 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.14 0.05 -0.17 -0.17 0.02 -0.09 -0.01 0.19 0.09 7 1 0.36 0.34 0.01 0.39 0.26 -0.01 -0.01 0.03 -0.65 8 6 -0.02 0.03 0.01 0.03 -0.02 -0.02 0.01 0.01 -0.04 9 1 0.13 -0.04 -0.43 -0.13 0.06 0.46 -0.13 0.08 -0.07 10 1 0.36 -0.34 -0.01 -0.39 0.26 -0.01 -0.01 -0.03 0.65 11 1 -0.14 -0.04 0.17 0.17 0.02 -0.09 -0.01 -0.19 -0.09 22 23 24 A A A Frequencies -- 3000.9418 3094.1706 3100.9812 Red. masses -- 1.0520 1.0845 1.0820 Frc consts -- 5.5817 6.1176 6.1300 IR Inten -- 81.8582 9.3025 50.2122 Raman Activ -- 188.7655 15.0984 134.6699 Depolar (P) -- 0.0789 0.7500 0.2765 Depolar (U) -- 0.1463 0.8571 0.4332 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.04 0.02 -0.03 -0.05 -0.03 0.03 0.05 3 1 0.13 0.08 -0.06 -0.24 -0.17 0.09 0.28 0.19 -0.11 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.17 -0.08 -0.01 0.54 0.22 0.01 -0.52 -0.21 7 1 0.02 -0.03 0.66 0.00 -0.02 0.24 -0.01 0.01 -0.22 8 6 0.01 0.01 -0.04 0.02 0.03 0.05 0.03 0.03 0.05 9 1 -0.13 0.08 -0.06 -0.24 0.17 -0.09 -0.28 0.19 -0.11 10 1 -0.02 -0.03 0.66 0.00 0.02 -0.24 0.01 0.01 -0.22 11 1 -0.01 -0.17 -0.08 -0.01 -0.54 -0.22 -0.01 -0.52 -0.21 25 26 27 A A A Frequencies -- 3140.8029 3144.0665 3739.1576 Red. masses -- 1.1023 1.1037 1.0682 Frc consts -- 6.4069 6.4281 8.7991 IR Inten -- 26.2873 29.4564 29.2218 Raman Activ -- 54.8187 91.6682 87.1800 Depolar (P) -- 0.7500 0.6693 0.2947 Depolar (U) -- 0.8571 0.8019 0.4553 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.05 0.01 0.04 0.05 -0.01 0.00 0.00 0.00 3 1 0.49 0.31 -0.20 -0.47 -0.30 0.20 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 -0.80 6 1 -0.01 0.31 0.14 0.01 -0.35 -0.15 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.04 0.01 0.01 0.03 0.00 0.00 0.00 8 6 -0.04 0.05 -0.01 -0.04 0.05 -0.01 0.00 0.00 0.00 9 1 0.49 -0.32 0.21 0.47 -0.30 0.20 0.00 0.00 0.00 10 1 -0.01 0.01 0.04 -0.01 0.01 0.03 0.00 0.00 0.00 11 1 -0.01 -0.31 -0.14 -0.01 -0.35 -0.15 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 61.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 196.92478 202.05273 351.80645 X 1.00000 0.00000 0.00000 Y 0.00000 0.99931 -0.03718 Z 0.00000 0.03718 0.99931 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43983 0.42867 0.24620 Rotational constants (GHZ): 9.16462 8.93203 5.12993 Zero-point vibrational energy 253411.2 (Joules/Mol) 60.56674 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 366.19 408.29 409.74 585.52 635.74 (Kelvin) 652.80 1183.83 1399.39 1469.78 1617.97 1719.67 1782.37 1812.44 1986.38 2090.11 2127.48 2160.67 2182.28 2189.03 2216.95 4306.61 4317.68 4451.82 4461.61 4518.91 4523.60 5379.81 Zero-point correction= 0.096519 (Hartree/Particle) Thermal correction to Energy= 0.101798 Thermal correction to Enthalpy= 0.102742 Thermal correction to Gibbs Free Energy= 0.069344 Sum of electronic and zero-point Energies= -210.236040 Sum of electronic and thermal Energies= -210.230761 Sum of electronic and thermal Enthalpies= -210.229817 Sum of electronic and thermal Free Energies= -210.263215 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.879 18.065 70.293 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.247 Rotational 0.889 2.981 24.152 Vibrational 62.102 12.104 7.893 Vibration 1 0.665 1.755 1.699 Vibration 2 0.682 1.704 1.511 Vibration 3 0.683 1.702 1.505 Vibration 4 0.772 1.455 0.937 Vibration 5 0.802 1.379 0.821 Vibration 6 0.812 1.353 0.785 Q Log10(Q) Ln(Q) Total Bot 0.127073D-31 -31.895948 -73.443134 Total V=0 0.316031D+13 12.499730 28.781692 Vib (Bot) 0.160014D-43 -43.795842 -100.843653 Vib (Bot) 1 0.765182D+00 -0.116235 -0.267642 Vib (Bot) 2 0.676157D+00 -0.169952 -0.391330 Vib (Bot) 3 0.673404D+00 -0.171724 -0.395409 Vib (Bot) 4 0.435735D+00 -0.360777 -0.830720 Vib (Bot) 5 0.390655D+00 -0.408206 -0.939930 Vib (Bot) 6 0.376818D+00 -0.423869 -0.975994 Vib (V=0) 0.397957D+01 0.599836 1.381174 Vib (V=0) 1 0.141406D+01 0.150467 0.346464 Vib (V=0) 2 0.134094D+01 0.127411 0.293375 Vib (V=0) 3 0.133873D+01 0.126694 0.291724 Vib (V=0) 4 0.116322D+01 0.065663 0.151195 Vib (V=0) 5 0.113452D+01 0.054811 0.126207 Vib (V=0) 6 0.112609D+01 0.051574 0.118753 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187505D+08 7.273013 16.746732 Rotational 0.423527D+05 4.626881 10.653787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006844 -0.000009593 0.000017145 2 6 0.000149037 0.000002464 -0.000048021 3 1 0.000011387 -0.000006049 -0.000000147 4 8 -0.000094644 0.000140895 0.000034374 5 1 0.000019661 -0.000024144 0.000058581 6 1 0.000003531 0.000008170 -0.000001835 7 1 -0.000029530 0.000010821 -0.000010699 8 6 -0.000059308 -0.000140833 -0.000036622 9 1 0.000002527 -0.000011471 0.000000682 10 1 -0.000000389 0.000029701 -0.000012020 11 1 -0.000009117 0.000000038 -0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149037 RMS 0.000051240 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000007( 1) -0.000010( 12) 0.000017( 23) 2 C 0.000149( 2) 0.000002( 13) -0.000048( 24) 3 H 0.000011( 3) -0.000006( 14) 0.000000( 25) 4 O -0.000095( 4) 0.000141( 15) 0.000034( 26) 5 H 0.000020( 5) -0.000024( 16) 0.000059( 27) 6 H 0.000004( 6) 0.000008( 17) -0.000002( 28) 7 H -0.000030( 7) 0.000011( 18) -0.000011( 29) 8 C -0.000059( 8) -0.000141( 19) -0.000037( 30) 9 H 0.000003( 9) -0.000011( 20) 0.000001( 31) 10 H 0.000000( 10) 0.000030( 21) -0.000012( 32) 11 H -0.000009( 11) 0.000000( 22) -0.000001( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000149037 RMS 0.000051240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00260 0.00386 0.00404 0.01362 0.02258 Eigenvalues --- 0.03828 0.06537 0.06679 0.07423 0.08349 Eigenvalues --- 0.10218 0.11316 0.11738 0.11861 0.17291 Eigenvalues --- 0.18316 0.22647 0.33874 0.39596 0.49610 Eigenvalues --- 0.66519 0.72955 0.75304 0.76285 0.82714 Eigenvalues --- 0.86446 0.96541 Angle between quadratic step and forces= 52.05 degrees. Linear search not attempted -- first point. TrRot= -0.000023 0.000028 0.000027 0.000000 -0.000010 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.28244 0.00001 0.00000 0.00001 0.00000 -0.28244 Y1 0.36615 -0.00001 0.00000 -0.00001 0.00002 0.36616 Z1 -0.63635 0.00002 0.00000 0.00018 0.00020 -0.63615 X2 2.47523 0.00015 0.00000 0.00040 0.00038 2.47561 Y2 0.37212 0.00000 0.00000 0.00000 0.00003 0.37215 Z2 -0.67097 -0.00005 0.00000 -0.00011 -0.00005 -0.67102 X3 3.14312 0.00001 0.00000 0.00049 0.00048 3.14359 Y3 2.32639 -0.00001 0.00000 -0.00005 -0.00002 2.32637 Z3 -0.71207 0.00000 0.00000 -0.00007 -0.00001 -0.71208 X4 -0.99572 -0.00009 0.00000 -0.00034 -0.00038 -0.99610 Y4 1.59394 0.00014 0.00000 0.00048 0.00051 1.59445 Z4 1.71379 0.00003 0.00000 0.00017 0.00019 1.71399 X5 -1.99276 0.00002 0.00000 -0.00025 -0.00029 -1.99305 Y5 3.01268 -0.00002 0.00000 0.00045 0.00048 3.01316 Z5 1.11645 0.00006 0.00000 0.00025 0.00026 1.11671 X6 3.11060 0.00000 0.00000 0.00016 0.00016 3.11076 Y6 -0.58326 0.00001 0.00000 0.00003 0.00006 -0.58321 Z6 -2.39412 0.00000 0.00000 -0.00018 -0.00013 -2.39425 X7 3.30181 -0.00003 0.00000 0.00012 0.00009 3.30190 Y7 -0.58685 0.00001 0.00000 -0.00005 -0.00002 -0.58686 Z7 0.98429 -0.00001 0.00000 -0.00011 -0.00005 0.98424 X8 -1.29455 -0.00006 0.00000 -0.00014 -0.00016 -1.29471 Y8 -2.19420 -0.00014 0.00000 -0.00038 -0.00036 -2.19456 Z8 -0.47439 -0.00004 0.00000 -0.00009 -0.00008 -0.47447 X9 -3.35548 0.00000 0.00000 -0.00012 -0.00013 -3.35561 Y9 -2.09764 -0.00001 0.00000 -0.00046 -0.00043 -2.09807 Z9 -0.37332 0.00000 0.00000 0.00006 0.00005 -0.37327 X10 -0.58732 0.00000 0.00000 0.00007 0.00003 -0.58728 Y10 -3.23430 0.00003 0.00000 -0.00021 -0.00019 -3.23449 Z10 1.18715 -0.00001 0.00000 -0.00018 -0.00016 1.18699 X11 -0.76115 -0.00001 0.00000 -0.00018 -0.00018 -0.76134 Y11 -3.21913 0.00000 0.00000 -0.00010 -0.00007 -3.21920 Z11 -2.19216 0.00000 0.00000 -0.00025 -0.00023 -2.19239 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.223466D-07 Optimization completed. -- Stationary point found. 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JOSH BILLINGS Job cpu time: 0 days 0 hours 12 minutes 28.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:38:48 2010.